1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde

C12H18N2O — CID 164647901

IUPAC1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde
SMILESCN1CCC(Cn2ccc(C=O)c2)CC1
InChIInChI=1S/C12H18N2O/c1-13-5-2-11(3-6-13)8-14-7-4-12(9-14)10-15/h4,7,9-11H,2-3,5-6,8H2,1H3
InChIKeySXCKHIFVFCYAQP-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.64
Rot. Bonds3

About 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde

1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde (PubChem CID 164647901) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde
PubChem CID164647901
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde
SMILESCN1CCC(Cn2ccc(C=O)c2)CC1
InChIInChI=1S/C12H18N2O/c1-13-5-2-11(3-6-13)8-14-7-4-12(9-14)10-15/h4,7,9-11H,2-3,5-6,8H2,1H3
InChIKeySXCKHIFVFCYAQP-UHFFFAOYSA-N
XLogP1.64
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde (CID 164647901) is 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde is CN1CCC(Cn2ccc(C=O)c2)CC1.
What is the InChIKey of 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is SXCKHIFVFCYAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-13-5-2-11(3-6-13)8-14-7-4-12(9-14)10-15/h4,7,9-11H,2-3,5-6,8H2,1H3.
What are the key properties of 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde?
1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 206.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-4-yl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 164647901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).